ethyl 1-[(3S)-1-(2-chloranyl-7H-purin-6-yl)piperidin-3-yl]carbonylpiperidine-4-carboxylate

Systemtic Name: ethyl 1-[(3S)-1-(2-chloranyl-7H-purin-6-yl)piperidin-3-yl]carbonylpiperidine-4-carboxylate Openeye Name: ethyl 1-[(3S)-1-(2-chloro-7H-purin-6-yl)piperidine-3-carbonyl]piperidine-4-carboxylate CAS Name: 1-[[(3S)-1-(2-chloro-7H-purin-6-yl)-3-piperidinyl]-oxomethyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[(3S)-1-(2-chloro-7H-purin-6-yl)piperidine-3-carbonyl]piperidine-4-carboxylate Traditional Name: 1-[(3S)-1-(2-chloro-7H-purin-6-yl)nipecotoyl]isonipecotic acid ethyl ester Formula: C19H25ClN6O3 MolecularWeight: 420.8932

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCN(CC1)C(=O)C2CCCN(C2)C3=NC(=NC4=C3NC=N4)Cl

Isomeric SMILES

CCOC(=O)C1CCN(CC1)C(=O)[C@H]2CCCN(C2)C3=NC(=NC4=C3NC=N4)Cl

InChI

InChI=1S/C19H25ClN6O3/c1-2-29-18(28)12-5-8-25(9-6-12)17(27)13-4-3-7-26(10-13)16-14-15(22-11-21-14)23-19(20)24-16/h11-13H,2-10H2,1H3,(H,21,22,23,24)/t13-/m0/s1